F8S

?

Summary

Name:2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
Synonyms:7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox
Formula:C18 H16 N2 O6 S
Formal charge:0
Molecular weight:388.394 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid
OpenEye OEToolkits2.0.62-azanyl-7-[1,1-bis(oxidanylidene)thian-4-yl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(c(cc3c(Oc1c(cc(cc1)C2CCS(CC2)(=O)=O)C3=O)n4)C(O)=O)N
InChIInChI1.03InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)
InChIKeyInChI1.03YLXHHSZCWBYDQH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
SMILESCACTVS3.385Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O
PDBj@FacebookPDBj@TwitterwwPDBwwPDB Foundation

Copyright © 2013-2019 Protein Data Bank Japan